GENERAL INFO

Title: 000274696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -632.312335138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7698 0.5600 1.1180 2.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0246 -84.1430 -84.8531 3.3587 8.3943 5.1340

JOB |

Energies

Energy Value Units
SCF Done: -632.312332252 Eh
Zero-point correction 0.225885 Eh
Thermal correction to Energy 0.239023 Eh
Thermal correction to Enthalpy 0.239968 Eh
Thermal correction to Gibbs Free Energy 0.184579 Eh
Sum of electronic and zero-point Energies -632.086447 Eh
Sum of electronic and thermal Energies -632.073309 Eh
Sum of electronic and thermal Enthalpies -632.072365 Eh
Sum of electronic and thermal Free Energies -632.127753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7565 -1.1468 0.5434 2.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4375 -79.3467 -89.4996 7.7212 -4.3231 -0.8383

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